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BioLiP

PDB CCD ID: CDA
Number of entries in BioLiP: 1
Chemical formula: C20 H19 F3 N6 O2
InChI: InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)
InChIKey: JXHWVKOKYDAROD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN=C(C(=O)N1CC(=O)NCc2c(cccn2)F)NCC(c3ccccn3)(F)F
CACTVS 3.341CC1=CN=C(NCC(F)(F)c2ccccn2)C(=O)N1CC(=O)NCc3ncccc3F
ACDLabs 10.04Fc1cccnc1CNC(=O)CN3C(=CN=C(NCC(F)(F)c2ncccc2)C3=O)C
Name:2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE
ChEMBL: CHEMBL141889
DrugBank: DB07548
ZINC: ZINC000000602992
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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